(3aR,6aR)-2-cyclopentyl-5-[(6-methoxypyridin-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 356260
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1cnc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H27N3O3/c1-25-17-7-6-14(8-20-17)9-21-10-15-11-22(16-4-2-3-5-16)13-19(15,12-21)18(23)24/h6-8,15-16H,2-5,9-13H2,1H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: ZEGKOGAMLDUDHF-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-[(6-methoxypyridin-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-[(6-methoxypyridin-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclopentyl-5-[(6-methoxypyridin-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3902528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5963464
• LogD (pH = 7.4): -1.1637689
• Log P: -0.99065804
• 摩尔折射率: 95.3033 cm^3
• 极化性: 37.27354 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.74
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5